N-methyl-N-(2-phenyl-1-{1-[(2E)-3-phenylprop-2-enoyl]piperidin-4-yl}ethyl)thiophene-3-carboxamide

• ChemBase ID: 406178
• Molecular Formular: C28H30N2O2S
• Molecular Mass: 458.615
• Monoisotopic Mass: 458.20279921
• SMILES: C(=O)(c1cscc1)N(C(C1CCN(C(=O)/C=C/c2ccccc2)CC1)Cc1ccccc1)C
• Canonical SMILES: O=C(N1CCC(CC1)C(N(C(=O)c1ccsc1)C)Cc1ccccc1)/C=C/c1ccccc1
• InChI: InChI=1S/C28H30N2O2S/c1-29(28(32)25-16-19-33-21-25)26(20-23-10-6-3-7-11-23)24-14-17-30(18-15-24)27(31)13-12-22-8-4-2-5-9-22/h2-13,16,19,21,24,26H,14-15,17-18,20H2,1H3/b13-12+
• InChIKey: AGSXBOMIGAALDE-OUKQBFOZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-methyl-N-(2-phenyl-1-{1-[(2E)-3-phenylprop-2-enoyl]piperidin-4-yl}ethyl)thiophene-3-carboxamide
• IUPAC Traditional name: N-methyl-N-(2-phenyl-1-{1-[(2E)-3-phenylprop-2-enoyl]piperidin-4-yl}ethyl)thiophene-3-carboxamide
• Synonyms: N-methyl-N-(2-phenyl-1-{1-[(2E)-3-phenyl-2-propenoyl]-4-piperidinyl}ethyl)-3-thiophenecarboxamide

CALCULATED PROPERTIES

JChem

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.198314
• LogD (pH = 7.4): 5.1983147
• Log P: 5.1983147
• Molar Refractivity: 136.0299 cm^3
• Polarizability: 51.584087 Å^3
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

供应商提供(Chembridge)

• H Acceptors: 2
• H Donor: 0
• Log P: 4.45
• LOG S: -6.29
• Polar Surface Area: 40.62 Å^2
• Rotatable Bonds: 7